N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C20H26N2O4S — CID 110563025

IUPACN-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCCCCCN1C(=O)C(SCCO)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C20H26N2O4S/c1-3-4-5-6-11-22-19(25)17(18(20(22)26)27-13-12-23)15-7-9-16(10-8-15)21-14(2)24/h7-10,23H,3-6,11-13H2,1-2H3,(H,21,24)
InChIKeyJFPPOWJGQVSCTC-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.03
Rot. Bonds10

About N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563025) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563025
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCCCCCN1C(=O)C(SCCO)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C20H26N2O4S/c1-3-4-5-6-11-22-19(25)17(18(20(22)26)27-13-12-23)15-7-9-16(10-8-15)21-14(2)24/h7-10,23H,3-6,11-13H2,1-2H3,(H,21,24)
InChIKeyJFPPOWJGQVSCTC-UHFFFAOYSA-N
XLogP3.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556227
1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577075
N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
CID 110562641
N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]phenyl]acetamide
CID 110563180
N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110581319
N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562461
N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562885
3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559408
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963
N-[4-[4-ethylsulfanyl-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562992
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563130
N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562908

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563025) is N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCCCCCN1C(=O)C(SCCO)=C(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is JFPPOWJGQVSCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-4-5-6-11-22-19(25)17(18(20(22)26)27-13-12-23)15-7-9-16(10-8-15)21-14(2)24/h7-10,23H,3-6,11-13H2,1-2H3,(H,21,24).
What are the key properties of N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).